The polarizability of H2 in the triplet state
- 15 February 1980
- journal article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 72 (4) , 2832-2840
- https://doi.org/10.1063/1.439431
Abstract
Results of the first accurate ab initio calculation of the polarizability of H2 in the lowest triplet state are presented, providing the simplest quantum mechanical model for the effects of nonbonding interactions on molecular polarizabilities. When overlap is significant, the computed polarizability anisotropy is smaller than the dipole-induced–dipole value, but somewhat larger than that obtained from the original Oxtoby–Gelbart continuum–dielectric model. Two models equivalent in first order, the simple electrostatic model introduced by Clarke, Madden, and Buckingham, and the continuum–dielectric model as modified by Oxtoby, give fairly good values for the pair polarizability if an additive exchange correction is included.Keywords
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